1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(1H-indole-5-carbonyl)-3,5-dihydro-1,4-benzodiazepin-2-one

C30H26N4O3 — CID 22632452

IUPAC1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(1H-indole-5-carbonyl)-3,5-dihydro-1,4-benzodiazepin-2-one
SMILESO=C(c1ccc(CN2C(=O)CN(C(=O)c3ccc4[nH]ccc4c3)Cc3ccccc32)cc1)N1CC=CC1
InChIInChI=1S/C30H26N4O3/c35-28-20-33(30(37)24-11-12-26-23(17-24)13-14-31-26)19-25-5-1-2-6-27(25)34(28)18-21-7-9-22(10-8-21)29(36)32-15-3-4-16-32/h1-14,17,31H,15-16,18-20H2
InChIKeyXNYQKYVRRRSZFN-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.37
Rot. Bonds4

About 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(1H-indole-5-carbonyl)-3,5-dihydro-1,4-benzodiazepin-2-one

1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(1H-indole-5-carbonyl)-3,5-dihydro-1,4-benzodiazepin-2-one (PubChem CID 22632452) has the molecular formula C30H26N4O3 and a molecular weight of 490.56 g/mol. Its IUPAC name is 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(1H-indole-5-carbonyl)-3,5-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(1H-indole-5-carbonyl)-3,5-dihydro-1,4-benzodiazepin-2-one
PubChem CID22632452
Molecular FormulaC30H26N4O3
Molecular Weight490.56 g/mol
Exact Mass490.20
IUPAC Name1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(1H-indole-5-carbonyl)-3,5-dihydro-1,4-benzodiazepin-2-one
SMILESO=C(c1ccc(CN2C(=O)CN(C(=O)c3ccc4[nH]ccc4c3)Cc3ccccc32)cc1)N1CC=CC1
InChIInChI=1S/C30H26N4O3/c35-28-20-33(30(37)24-11-12-26-23(17-24)13-14-31-26)19-25-5-1-2-6-27(25)34(28)18-21-7-9-22(10-8-21)29(36)32-15-3-4-16-32/h1-14,17,31H,15-16,18-20H2
InChIKeyXNYQKYVRRRSZFN-UHFFFAOYSA-N
XLogP4.37
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(1H-indole-5-carbonyl)-3,5-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(1H-indole-5-carbonyl)-3,5-dihydro-1,4-benzodiazepin-2-one (CID 22632452) is 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(1H-indole-5-carbonyl)-3,5-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(1H-indole-5-carbonyl)-3,5-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(1H-indole-5-carbonyl)-3,5-dihydro-1,4-benzodiazepin-2-one is O=C(c1ccc(CN2C(=O)CN(C(=O)c3ccc4[nH]ccc4c3)Cc3ccccc32)cc1)N1CC=CC1.
What is the InChIKey of 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(1H-indole-5-carbonyl)-3,5-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is XNYQKYVRRRSZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O3/c35-28-20-33(30(37)24-11-12-26-23(17-24)13-14-31-26)19-25-5-1-2-6-27(25)34(28)18-21-7-9-22(10-8-21)29(36)32-15-3-4-16-32/h1-14,17,31H,15-16,18-20H2.
What are the key properties of 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(1H-indole-5-carbonyl)-3,5-dihydro-1,4-benzodiazepin-2-one?
1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(1H-indole-5-carbonyl)-3,5-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 490.56 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,5-dihydropyrrole-1-carbonyl)phenyl]methyl]-4-(1H-indole-5-carbonyl)-3,5-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 22632452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).